2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C31H31BrN4O4 — CID 58964725

IUPAC2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc2ccccc2n1C
InChIInChI=1S/C31H31BrN4O4/c1-20-26(34-29(39-20)22-8-7-9-23(32)16-22)18-36(19-28-33-25-10-5-6-11-27(25)35(28)4)17-21-12-14-24(15-13-21)40-31(2,3)30(37)38/h5-16H,17-19H2,1-4H3,(H,37,38)
InChIKeyDRLMYOJBIIPDSS-UHFFFAOYSA-N
MW603.52 g/mol
LogP6.74
Rot. Bonds10

About 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58964725) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58964725
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Name2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc2ccccc2n1C
InChIInChI=1S/C31H31BrN4O4/c1-20-26(34-29(39-20)22-8-7-9-23(32)16-22)18-36(19-28-33-25-10-5-6-11-27(25)35(28)4)17-21-12-14-24(15-13-21)40-31(2,3)30(37)38/h5-16H,17-19H2,1-4H3,(H,37,38)
InChIKeyDRLMYOJBIIPDSS-UHFFFAOYSA-N
XLogP6.74
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 58964703
2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 23159283
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 71459487
2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid
CID 58964724
2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450437
2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 143430445
2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 12966837
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
2-methyl-2-[4-[2-(2-phenyl-5-propyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoic acid
CID 22261129

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 58964725) is 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc2ccccc2n1C.
What is the InChIKey of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DRLMYOJBIIPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-20-26(34-29(39-20)22-8-7-9-23(32)16-22)18-36(19-28-33-25-10-5-6-11-27(25)35(28)4)17-21-12-14-24(15-13-21)40-31(2,3)30(37)38/h5-16H,17-19H2,1-4H3,(H,37,38).
What are the key properties of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 603.52 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).